(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

C20H21FN2O4S — CID 95100544

IUPAC(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccc(F)c4)C[C@@H](C2)O3)c1
InChIInChI=1S/C20H21FN2O4S/c1-14-4-2-7-19(8-14)28(25,26)23-12-17-10-22(11-18(13-23)27-17)20(24)15-5-3-6-16(21)9-15/h2-9,17-18H,10-13H2,1H3/t17-,18+
InChIKeyOBPNCVIYNLBNQM-HDICACEKSA-N
MW404.46 g/mol
LogP2.05
Rot. Bonds3

About (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone

(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (PubChem CID 95100544) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
PubChem CID95100544
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
SMILESCc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccc(F)c4)C[C@@H](C2)O3)c1
InChIInChI=1S/C20H21FN2O4S/c1-14-4-2-7-19(8-14)28(25,26)23-12-17-10-22(11-18(13-23)27-17)20(24)15-5-3-6-16(21)9-15/h2-9,17-18H,10-13H2,1H3/t17-,18+
InChIKeyOBPNCVIYNLBNQM-HDICACEKSA-N
XLogP2.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
(2-chlorophenyl)-[7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164952
N-tert-butyl-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164983
3-(benzenesulfonyl)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 53164994
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909
[(1S,5R)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[(2R)-oxolan-2-yl]methanone
CID 99758958
N-[2-[(1R,5S)-7-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]benzamide
CID 95100569
3-(3-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 83290781
7-(3-fluorophenyl)sulfonyl-N-(furan-2-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 53164986
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone (CID 95100544) is (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is Cc1cccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccc(F)c4)C[C@@H](C2)O3)c1.
What is the InChIKey of (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
The InChIKey is OBPNCVIYNLBNQM-HDICACEKSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c1-14-4-2-7-19(8-14)28(25,26)23-12-17-10-22(11-18(13-23)27-17)20(24)15-5-3-6-16(21)9-15/h2-9,17-18H,10-13H2,1H3/t17-,18+.
What are the key properties of (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone?
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone is sourced from PubChem (CID 95100544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).